Mrv1572003301602552D          

 41 44  0  0  0  0            999 V2000
   -0.7889   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    3.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -3.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -1.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3744    0.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2121   -0.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2002   -0.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2025    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.1312    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.5743   -0.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314    0.2192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  1  0  0  0
 32  1  1  1  0  0  0
 32 20  1  6  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  1  0  0  0  0
 34 30  2  0  0  0  0
 35 31  2  0  0  0  0
 28 36  1  1  0  0  0
 36 31  1  0  0  0  0
 26 38  1  6  0  0  0
 27 39  1  6  0  0  0
 28 40  1  6  0  0  0
 29 41  1  1  0  0  0
M  CHG  2  32   1  37  -1
M  END
> <DATABASE_ID>
DBSALT001788

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N@@+]2(C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1/t26-,27+,28+,29-,32-;/m1./s1

> <INCHI_KEY>
MPLNGQBULSHWQW-QRAMOEPWSA-M

> <FORMULA>
C31H34BrNO4

> <MOLECULAR_WEIGHT>
564.52

> <EXACT_MASS>
563.167122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.177935363624215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8S)-8-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.28835211952825335

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14573979457521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138528033

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
151.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,8S)-8-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001788

> <NAME>
Fentonium bromide

> <DRUG_DRUGBANK_ID>
DB08978

> <DRUG_NAME>
Fentonium

> <CAS_NUMBER>
5868-06-4

> <UNII>
XS152O7VCZ

$$$$